ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate

C10H12BrClN2O3 — CID 162727904

IUPACethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate
SMILESCCOC(=O)C(C)n1ncc(Cl)c(CBr)c1=O
InChIInChI=1S/C10H12BrClN2O3/c1-3-17-10(16)6(2)14-9(15)7(4-11)8(12)5-13-14/h5-6H,3-4H2,1-2H3
InChIKeyPKTHEGBMUGLOQI-UHFFFAOYSA-N
MW323.57 g/mol
LogP1.92
Rot. Bonds4

About ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate

ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate (PubChem CID 162727904) has the molecular formula C10H12BrClN2O3 and a molecular weight of 323.57 g/mol. Its IUPAC name is ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate
PubChem CID162727904
Molecular FormulaC10H12BrClN2O3
Molecular Weight323.57 g/mol
Exact Mass321.97
IUPAC Nameethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate
SMILESCCOC(=O)C(C)n1ncc(Cl)c(CBr)c1=O
InChIInChI=1S/C10H12BrClN2O3/c1-3-17-10(16)6(2)14-9(15)7(4-11)8(12)5-13-14/h5-6H,3-4H2,1-2H3
InChIKeyPKTHEGBMUGLOQI-UHFFFAOYSA-N
XLogP1.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate
CID 162727852
ethyl (2R)-2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate
CID 175703301
Ethyl 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)acetate
CID 162727198
Ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate
CID 162727377
Ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate
CID 162727641
Ethyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate
CID 162727776
Ethyl 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoate
CID 162727903
Ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate
CID 162727969
ethyl (2R)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate
CID 175703298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate?
The IUPAC name of ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate (CID 162727904) is ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate is CCOC(=O)C(C)n1ncc(Cl)c(CBr)c1=O.
What is the InChIKey of ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate?
The InChIKey is PKTHEGBMUGLOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN2O3/c1-3-17-10(16)6(2)14-9(15)7(4-11)8(12)5-13-14/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate?
ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate has a molecular weight of 323.57 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate is sourced from PubChem (CID 162727904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).